(3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one

C26H28ClN3O3S2 — CID 58049442

IUPAC(3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
SMILESCc1cc(Cl)cc([C@H]2CCCN([C@H]3CCN(c4ccc(S(=O)(=O)Cc5nccs5)cc4)C3=O)C2)c1
InChIInChI=1S/C26H28ClN3O3S2/c1-18-13-20(15-21(27)14-18)19-3-2-10-29(16-19)24-8-11-30(26(24)31)22-4-6-23(7-5-22)35(32,33)17-25-28-9-12-34-25/h4-7,9,12-15,19,24H,2-3,8,10-11,16-17H2,1H3/t19-,24-/m0/s1
InChIKeyGCIRDWHIRYKIAK-CYFREDJKSA-N
MW530.12 g/mol
LogP5.06
Rot. Bonds6

About (3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one

(3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one (PubChem CID 58049442) has the molecular formula C26H28ClN3O3S2 and a molecular weight of 530.12 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
PubChem CID58049442
Molecular FormulaC26H28ClN3O3S2
Molecular Weight530.12 g/mol
Exact Mass529.13
IUPAC Name(3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
SMILESCc1cc(Cl)cc([C@H]2CCCN([C@H]3CCN(c4ccc(S(=O)(=O)Cc5nccs5)cc4)C3=O)C2)c1
InChIInChI=1S/C26H28ClN3O3S2/c1-18-13-20(15-21(27)14-18)19-3-2-10-29(16-19)24-8-11-30(26(24)31)22-4-6-23(7-5-22)35(32,33)17-25-28-9-12-34-25/h4-7,9,12-15,19,24H,2-3,8,10-11,16-17H2,1H3/t19-,24-/m0/s1
InChIKeyGCIRDWHIRYKIAK-CYFREDJKSA-N
XLogP5.06
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.12
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59593458
4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 75047581
4-[(3S)-3-[(3R)-3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-[(3R)-3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 158042239
4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 75078988
(3R)-3-hydroxy-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 58238319
4-[(3S)-2-oxo-3-pyrrolidin-1-ylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 88538161
3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 58215366
4-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 76597233
N-(4-fluorophenyl)sulfonyl-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(3R)-3-hydroxy-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 158951404
4-[(3S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158035543
4-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158509244
4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466164

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one (CID 58049442) is (3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one is Cc1cc(Cl)cc([C@H]2CCCN([C@H]3CCN(c4ccc(S(=O)(=O)Cc5nccs5)cc4)C3=O)C2)c1.
What is the InChIKey of (3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one?
The InChIKey is GCIRDWHIRYKIAK-CYFREDJKSA-N. The full InChI is InChI=1S/C26H28ClN3O3S2/c1-18-13-20(15-21(27)14-18)19-3-2-10-29(16-19)24-8-11-30(26(24)31)22-4-6-23(7-5-22)35(32,33)17-25-28-9-12-34-25/h4-7,9,12-15,19,24H,2-3,8,10-11,16-17H2,1H3/t19-,24-/m0/s1.
What are the key properties of (3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one?
(3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one has a molecular weight of 530.12 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R)-3-(3-chloro-5-methylphenyl)piperidin-1-yl]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 58049442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).